hexadecan-5-one

• ChemBase ID: 295974
• Molecular Formular: C16H32O
• Molecular Mass: 240.42468
• Monoisotopic Mass: 240.24531564
• SMILES: CCCCCCCCCCCC(=O)CCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)CCCC
• InChI: InChI=1S/C16H32O/c1-3-5-7-8-9-10-11-12-13-15-16(17)14-6-4-2/h3-15H2,1-2H3
• InChIKey: GASJOQPNNSMIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecan-5-one
• IUPAC Traditional name: hexadecan-5-one
• Synonyms: n-Butyl n-undecyl ketone; 5-Hexadecanone; 5-十六酮

Database IDs

• CAS Number: 41903-81-5
• EC Number: 255-583-6
• MDL Number: MFCD00051550
• PubChem SID: 180681505
• PubChem CID: 98680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.397607
• LogD (pH = 7.4): 6.397607
• Log P: 6.397607
• Molar Refractivity: 76.0596 cm^3
• Polarizability: 30.309954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 99%